methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate

C18H26N4O5 — CID 155913537

IUPACmethyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H]1CC[C@@H](NC(=O)c2c(C)ncnc2C)[C@H](OC)C1
InChIInChI=1S/C18H26N4O5/c1-10-16(11(2)21-9-20-10)18(25)22-13-6-5-12(7-14(13)26-3)17(24)19-8-15(23)27-4/h9,12-14H,5-8H2,1-4H3,(H,19,24)(H,22,25)/t12-,13+,14+/m0/s1
InChIKeyORRAUKTYDLIIFG-BFHYXJOUSA-N
MW378.43 g/mol
LogP0.30
Rot. Bonds6

About methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate

methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate (PubChem CID 155913537) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate
PubChem CID155913537
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Namemethyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H]1CC[C@@H](NC(=O)c2c(C)ncnc2C)[C@H](OC)C1
InChIInChI=1S/C18H26N4O5/c1-10-16(11(2)21-9-20-10)18(25)22-13-6-5-12(7-14(13)26-3)17(24)19-8-15(23)27-4/h9,12-14H,5-8H2,1-4H3,(H,19,24)(H,22,25)/t12-,13+,14+/m0/s1
InChIKeyORRAUKTYDLIIFG-BFHYXJOUSA-N
XLogP0.30
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate (CID 155913537) is methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate is COC(=O)CNC(=O)[C@H]1CC[C@@H](NC(=O)c2c(C)ncnc2C)[C@H](OC)C1.
What is the InChIKey of methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate?
The InChIKey is ORRAUKTYDLIIFG-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-10-16(11(2)21-9-20-10)18(25)22-13-6-5-12(7-14(13)26-3)17(24)19-8-15(23)27-4/h9,12-14H,5-8H2,1-4H3,(H,19,24)(H,22,25)/t12-,13+,14+/m0/s1.
What are the key properties of methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate?
methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate has a molecular weight of 378.43 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,3R,4R)-4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-methoxycyclohexanecarbonyl]amino]acetate is sourced from PubChem (CID 155913537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).